XCMS-MRM and METLIN-MRM: a cloud library and public resource for targeted analysis of small molecules.
XCMS-MRM and METLIN-MRM: a cloud library and public resource for targeted analysis of small molecules.
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DOI：
10.1038/s41592-018-0110-3
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发表时间：
2018-09
期刊：
影响因子：
48
通讯作者：
Siuzdak G
中科院分区：
文献类型：
--
作者：
Domingo-Almenara X;Montenegro-Burke JR;Ivanisevic J;Thomas A;Sidibé J;Teav T;Guijas C;Aisporna AE;Rinehart D;Hoang L;Nordström A;Gómez-Romero M;Whiley L;Lewis MR;Nicholson JK;Benton HP;Siuzdak G
小分子定量串联质谱分析在生命科学和医学中得到了广泛的应用。定量通常是通过标准材料的预先破碎和使用商业软件来定量所产生的峰来完成的。尽管它得到了广泛的应用，但加快检测发展的公共图书馆还很少。在这里，我们介绍了一个新的文库，Metlin-MRM，由超过15,500个优化的跃迁组成，用于监测各种低分子化合物的多反应。Metlin-MRM包括(I)按照标准材料的既定方案优化的跃迁和(Ii)为选择性而计算优化的跃迁。这种计算优化是通过分析大量的串联质谱图实现的，其中算法为给定的化合物选择了最独特的跃迁，与质量在质谱仪误差范围内的其他化合物相比。Metlin-MRM以最少的资源和开发时间简化了定量分析，还充当了一个公共存储库，允许社区通过登录号上传、分享和引用实验过渡。此外，该库还与XCMS-MRM集成，XCMS-MRM是一个基于云的数据分析平台，允许跨不同平台和实验室进行数据分析和共享。该平台可在http://metlin.scripps.edu/和http://xcmsonline-mrm.scripps.edu上公开访问
Small molecule quantitative tandem mass spectrometry analysis is now widely used in life sciences and medicine. Quantification is usually accomplished by prior fragmentation of standard materials and the use of commercial software to quantitate the resulting peaks. Despite its widespread application, there is a paucity of public libraries to expedite assay development. Here, we introduce a new library, METLIN-MRM, comprised of more than 15,500 optimized transitions for multiple reaction monitoring of a wide variety of low molecular weight compounds. METLIN-MRM includes (i) transitions optimized following the established protocol with standard materials and (ii) transitions computationally optimized for selectivity. This computational optimization was achieved by the analysis of a large collection of tandem mass spectrometry spectra, where an algorithm selected the most unique transitions for a given compound in comparison with other compounds with a mass within the error of the mass spectrometer. METLIN-MRM streamlines quantitative analyses with minimal resources and development time and also serves as a public repository, allowing the community to upload, share and cite experimental transitions through accession numbers. Additionally, this library has been integrated with XCMS-MRM, a cloud-based data analysis platform that allows for data analysis and sharing across different platforms and laboratories. This platform is publicly accessible at http://metlin.scripps.edu/ and http://xcmsonline-mrm.scripps.edu
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影响因子：
9.9
作者：
Lange, Vinzenz;Picotti, Paola;Domon, Bruno;Aebersold, Ruedi
通讯作者：
Aebersold, Ruedi
影响因子：
7.4
作者：
Domingo-Almenara X;Montenegro-Burke JR;Benton HP;Siuzdak G
通讯作者：
Siuzdak G
DOI：
10.1146/annurev-anchem-071114-040335
发表时间：
2015-01-01
期刊：
ANNUAL REVIEW OF ANALYTICAL CHEMISTRY, VOL 8
影响因子：
--
作者：
Hoffmann, William D.;Jackson, Glen P.
通讯作者：
Jackson, Glen P.
影响因子：
7.4
作者：
Melnik, Alexey V.;da Silva, Ricardo R.;Dorrestein, Pieter C.
通讯作者：
Dorrestein, Pieter C.
影响因子：
5.8
作者：
Tsugawa, Hiroshi;Kanazawa, Mitsuhiro;Arita, Masanori
通讯作者：
Arita, Masanori